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Molecule
Benzenepropanol
CAS: 122-97-4 · C9H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122-97-4
- Molecular Formula
- C9H12O
- Molecular Mass
- 136.19 g/mol
Identifiers
CAS Registry Number
122-97-4
SMILES
OCCCc1ccccc1
InChI Key
VAJVDSVGBWFCLW-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
Names and Synonyms
- Benzenepropanol Synonym
- Benzenepropanol Synonym
- 1-Propanol, 3-phenyl- Synonym
- Hydrocinnamic alcohol Synonym
- Hydrocinnamyl alcohol Synonym
- 3-Phenyl-n-propanol Synonym
- 3-Phenyl-1-propanol Synonym
- 3-Phenylpropanol Synonym
- 3-Phenylpropyl alcohol Synonym
- γ-Phenylpropanol Synonym
- γ-Phenylpropyl alcohol Synonym
- (3-Hydroxypropyl)benzene Synonym
- 3-Benzenepropanol Synonym
- 1-Hydroxy-3-phenylpropane Synonym
- NSC 16942 Synonym
- 3-Hydroxy-1-phenylpropane Synonym
- Dihydrocinnamyl alcohol Synonym
- Dihydrocinnamic alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.19 g/mol | CAS Common Chemistry |
| 136.194 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.006 g/cm3 @ 24 °C | CAS Common Chemistry | |
| Boiling Point | 235 °C | CAS Common Chemistry |
| Canonical SMILES | OCCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VAJVDSVGBWFCLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-18 °C | CAS Common Chemistry |
| Name | Benzenepropanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.6115 | RDKit |
| Molar Refractivity | 41.848800000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 136.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 136.19 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O.
